Try beta.chemspider
- Double-bond stereo
- 7 of 8 defined stereocentres
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25,26-pentol
OCC(O)(C)[C@](O)(/C=C/[C@@H](C)[C@H]3CC[C@H]2C(=C\C=C1/C(=C)[C@@H](O)C[C@H](O)C1)\CCC[C@@]23C)C
InChI=1S/C28H44O5/c1-18(12-14-27(4,32)28(5,33)17-29)23-10-11-24-20(7-6-13-26(23,24)3)8-9-21-15-22(30)16-25(31)19(21)2/h8-9,12,14,18,22-25,29-33H,2,6-7,10-11,13,15-17H2,1,3-5H3/b14-12+,20-8+,21-9-/t18-,22-,23-,24+,25+,26-,27-,28?/m1/s1
JIKNSRWYDSGVIZ-SEDDFBIYSA-N
CSID:7826195, http://www.chemspider.com/Chemical-Structure.7826195.html (accessed 15:03, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.74 (Adapted Stein & Brown method) Melting Pt (deg C): 255.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-017 (Modified Grain method) Subcooled liquid VP: 1.66E-014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02918 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 237.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.057E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -7.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4526 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0247 (months ) Biowin4 (Primary Survey Model) : 3.1111 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2533 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3499 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.21E-012 Pa (1.66E-014 mm Hg) Log Koa (Koawin est ): 13.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+006 Octanol/air (Koa) model: 3.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 369.1252 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 376.7252 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.863 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.442 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 224.152496 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 224.721237 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.362 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.343 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.38E+005 Log Koc: 5.731 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.484 (BCF = 3049) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 4.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.618E+006 hours (1.091E+005 days) Half-Life from Model Lake : 2.856E+007 hours (1.19E+006 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00179 0.104 1000 Water 5.9 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 2.78e+003 hr
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